Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:47:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 12 1142 1142 176 Max 44 44 13 1145 1145 180 Sum 1573 1573 451 41151 41151 6375 bravais-lattice index = 14 lattice parameter (alat) = 8.4584 a.u. unit-cell volume = 427.9053 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.458387 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ti 12.00 47.86700 Ti( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 41151 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 310, 42) NL pseudopotentials 0.24 Mb ( 155, 102) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1143) G-vector shells 0.00 Mb ( 326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 310, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 33.88643, renormalised to 34.00000 Starting wfc are 36 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 14.9 secs total energy = -339.14532720 Ry Harris-Foulkes estimate = -339.42827134 Ry estimated scf accuracy < 0.35913378 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 5.4 total cpu time spent up to now is 25.0 secs total energy = -338.21042970 Ry Harris-Foulkes estimate = -342.24070786 Ry estimated scf accuracy < 38.84893213 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.2 total cpu time spent up to now is 34.7 secs total energy = -339.41815514 Ry Harris-Foulkes estimate = -339.42465956 Ry estimated scf accuracy < 0.01747764 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 2.7 total cpu time spent up to now is 42.1 secs total energy = -339.41757997 Ry Harris-Foulkes estimate = -339.42469589 Ry estimated scf accuracy < 0.05363171 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 2.3 total cpu time spent up to now is 48.2 secs total energy = -339.42167357 Ry Harris-Foulkes estimate = -339.42271133 Ry estimated scf accuracy < 0.01006019 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.1 total cpu time spent up to now is 53.4 secs total energy = -339.42185157 Ry Harris-Foulkes estimate = -339.42206165 Ry estimated scf accuracy < 0.00205732 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 2.6 total cpu time spent up to now is 59.4 secs total energy = -339.42203763 Ry Harris-Foulkes estimate = -339.42204833 Ry estimated scf accuracy < 0.00008553 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 4.1 total cpu time spent up to now is 66.9 secs total energy = -339.42204947 Ry Harris-Foulkes estimate = -339.42206005 Ry estimated scf accuracy < 0.00007389 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.4 total cpu time spent up to now is 72.3 secs total energy = -339.42205099 Ry Harris-Foulkes estimate = -339.42205240 Ry estimated scf accuracy < 0.00001314 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.4 secs total energy = -339.42205187 Ry Harris-Foulkes estimate = -339.42205202 Ry estimated scf accuracy < 0.00000156 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 3.9 total cpu time spent up to now is 85.6 secs total energy = -339.42205220 Ry Harris-Foulkes estimate = -339.42205223 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 3.7 total cpu time spent up to now is 92.8 secs total energy = -339.42205221 Ry Harris-Foulkes estimate = -339.42205223 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 3.4 total cpu time spent up to now is 99.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -47.0231 -47.0231 -23.7305 -23.7305 -23.0771 -23.0771 -23.0771 -23.0771 -11.4996 -11.4996 -11.4996 -11.4996 -10.4791 -10.4791 -10.4599 -10.4599 -10.4599 -10.4599 1.1856 1.1856 8.3461 8.3461 8.5256 8.5256 8.5256 8.5256 8.8719 8.8719 8.8719 8.8719 9.3681 9.3681 9.3756 9.3756 9.3756 9.3756 11.5316 11.5316 11.5316 11.5316 12.7584 12.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5113 PWs) bands (ev): -47.0231 -47.0231 -23.7308 -23.7308 -23.0778 -23.0778 -23.0772 -23.0772 -11.5007 -11.4998 -11.4998 -11.4982 -10.4793 -10.4793 -10.4606 -10.4601 -10.4601 -10.4578 1.3913 1.3913 8.0088 8.0088 8.2680 8.2680 8.3262 8.3518 9.0289 9.0757 9.0757 9.1010 9.1596 9.1596 9.4326 9.4326 9.4620 9.4990 11.4487 11.4534 11.4534 11.4615 13.0369 13.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5177 PWs) bands (ev): -47.0229 -47.0229 -23.7315 -23.7315 -23.0794 -23.0794 -23.0774 -23.0773 -11.5007 -11.5004 -11.5004 -11.4976 -10.4798 -10.4798 -10.4607 -10.4607 -10.4594 -10.4559 1.9526 1.9526 6.9185 6.9185 8.0529 8.0529 8.1406 8.1596 9.0153 9.0153 9.0816 9.1311 9.1552 9.1552 9.8645 9.8645 9.9217 9.9380 11.2989 11.3030 11.3030 11.3197 12.2347 12.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5174 PWs) bands (ev): -47.0228 -47.0228 -23.7321 -23.7321 -23.0807 -23.0807 -23.0775 -23.0774 -11.5009 -11.5009 -11.4995 -11.4982 -10.4800 -10.4800 -10.4612 -10.4612 -10.4572 -10.4556 2.6002 2.6002 5.8904 5.8904 7.9581 7.9581 8.0573 8.0646 9.0442 9.0442 9.0532 9.0704 9.1114 9.1114 10.3633 10.3633 10.3997 10.3997 11.2018 11.2018 11.2192 11.2342 11.3596 11.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5113 PWs) bands (ev): -47.0231 -47.0231 -23.7308 -23.7308 -23.0778 -23.0778 -23.0772 -23.0772 -11.5007 -11.4998 -11.4998 -11.4982 -10.4793 -10.4793 -10.4606 -10.4601 -10.4601 -10.4578 1.3913 1.3913 8.0088 8.0088 8.2680 8.2680 8.3262 8.3518 9.0289 9.0757 9.0757 9.1010 9.1596 9.1596 9.4326 9.4326 9.4620 9.4990 11.4487 11.4534 11.4534 11.4615 13.0369 13.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5117 PWs) bands (ev): -47.0231 -47.0231 -23.7309 -23.7309 -23.0779 -23.0779 -23.0773 -23.0773 -11.5008 -11.5008 -11.4986 -11.4986 -10.4795 -10.4795 -10.4607 -10.4607 -10.4585 -10.4585 1.4588 1.4588 7.6947 7.6947 8.4926 8.4926 8.6119 8.6119 8.9507 8.9507 9.1132 9.1132 9.2216 9.2216 9.3093 9.3093 9.3243 9.3243 11.3447 11.3447 11.4569 11.4569 13.2023 13.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5162 PWs) bands (ev): -47.0230 -47.0229 -23.7315 -23.7315 -23.0791 -23.0791 -23.0776 -23.0775 -11.5012 -11.5011 -11.4995 -11.4975 -10.4801 -10.4797 -10.4606 -10.4606 -10.4592 -10.4565 1.8988 1.8994 7.0878 7.0914 8.2121 8.2153 8.4242 8.4368 8.9746 8.9975 9.0867 9.1175 9.1768 9.2186 9.5082 9.5206 9.6670 9.6958 11.1128 11.1154 11.3436 11.3479 12.5211 12.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5168 PWs) bands (ev): -47.0228 -47.0228 -23.7322 -23.7321 -23.0804 -23.0804 -23.0778 -23.0778 -11.5014 -11.5014 -11.4997 -11.4975 -10.4804 -10.4800 -10.4616 -10.4608 -10.4576 -10.4557 2.5333 2.5358 6.2677 6.2779 7.8585 7.8742 8.2116 8.2126 8.9788 9.0000 9.0821 9.0900 9.1530 9.1809 10.0978 10.1039 10.1343 10.1398 10.9158 10.9249 11.2187 11.2203 11.4787 11.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5160 PWs) bands (ev): -47.0228 -47.0228 -23.7324 -23.7323 -23.0807 -23.0807 -23.0779 -23.0779 -11.5018 -11.5014 -11.4985 -11.4983 -10.4804 -10.4800 -10.4621 -10.4608 -10.4567 -10.4559 2.8047 2.8091 5.9195 5.9345 7.8128 7.8346 8.0562 8.0647 9.0198 9.0241 9.0914 9.0935 9.1308 9.1413 10.1695 10.1884 10.4550 10.4565 10.9721 10.9791 11.0751 11.0850 11.2205 11.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5174 PWs) bands (ev): -47.0229 -47.0229 -23.7320 -23.7319 -23.0800 -23.0799 -23.0778 -23.0777 -11.5013 -11.5013 -11.4997 -11.4973 -10.4803 -10.4797 -10.4615 -10.4605 -10.4586 -10.4554 2.3219 2.3240 6.5496 6.5645 7.9583 7.9600 8.0884 8.0904 8.9903 9.0194 9.0788 9.0929 9.1809 9.1942 9.7599 9.7723 10.2117 10.2208 11.1054 11.1216 11.2616 11.2655 11.7018 11.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5148 PWs) bands (ev): -47.0230 -47.0230 -23.7313 -23.7313 -23.0787 -23.0787 -23.0774 -23.0774 -11.5011 -11.5002 -11.5002 -11.4975 -10.4798 -10.4794 -10.4605 -10.4604 -10.4600 -10.4565 1.7157 1.7162 7.3981 7.4084 8.0537 8.0634 8.4583 8.4695 8.9977 9.0199 9.0432 9.0806 9.1853 9.2039 9.3788 9.3837 9.7816 9.8022 11.2945 11.3073 11.3731 11.3848 12.9316 12.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8948 0.6517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5177 PWs) bands (ev): -47.0229 -47.0229 -23.7315 -23.7315 -23.0794 -23.0794 -23.0774 -23.0773 -11.5007 -11.5004 -11.5004 -11.4976 -10.4798 -10.4798 -10.4607 -10.4607 -10.4594 -10.4559 1.9526 1.9526 6.9185 6.9185 8.0529 8.0529 8.1406 8.1596 9.0153 9.0153 9.0816 9.1311 9.1552 9.1552 9.8645 9.8645 9.9217 9.9380 11.2989 11.3030 11.3030 11.3197 12.2347 12.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5162 PWs) bands (ev): -47.0230 -47.0229 -23.7315 -23.7315 -23.0791 -23.0791 -23.0776 -23.0775 -11.5012 -11.5011 -11.4995 -11.4975 -10.4801 -10.4797 -10.4606 -10.4606 -10.4592 -10.4565 1.8988 1.8994 7.0878 7.0914 8.2121 8.2153 8.4242 8.4368 8.9746 8.9975 9.0867 9.1175 9.1768 9.2186 9.5082 9.5206 9.6670 9.6958 11.1128 11.1154 11.3436 11.3479 12.5211 12.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5133 PWs) bands (ev): -47.0229 -47.0229 -23.7319 -23.7319 -23.0797 -23.0797 -23.0778 -23.0778 -11.5018 -11.5018 -11.4983 -11.4983 -10.4805 -10.4805 -10.4604 -10.4604 -10.4577 -10.4577 2.1852 2.1852 6.7960 6.7960 8.7077 8.7077 8.8236 8.8236 8.8691 8.8691 9.1580 9.1580 9.1805 9.1805 9.2327 9.2327 9.2965 9.2965 10.6574 10.6574 11.2603 11.2603 12.5172 12.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5174 PWs) bands (ev): -47.0228 -47.0228 -23.7324 -23.7324 -23.0806 -23.0805 -23.0782 -23.0782 -11.5022 -11.5016 -11.4997 -11.4974 -10.4810 -10.4807 -10.4615 -10.4601 -10.4574 -10.4568 2.6792 2.6820 6.5112 6.5176 8.0831 8.0864 8.6111 8.6113 8.8979 8.8994 9.1254 9.1273 9.1906 9.1973 9.5193 9.5336 9.7327 9.7352 10.3624 10.3733 11.1305 11.1344 11.5840 11.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5165 PWs) bands (ev): -47.0227 -47.0227 -23.7327 -23.7326 -23.0807 -23.0807 -23.0786 -23.0786 -11.5023 -11.5023 -11.4990 -11.4975 -10.4808 -10.4806 -10.4629 -10.4600 -10.4571 -10.4560 3.0144 3.0218 6.4449 6.4788 7.3681 7.3971 8.2957 8.3057 8.8179 8.8279 9.1628 9.1749 9.1775 9.2273 9.6680 9.7404 10.2798 10.2832 10.4644 10.4922 10.9409 10.9597 11.1967 11.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5178 PWs) bands (ev): -47.0228 -47.0228 -23.7325 -23.7324 -23.0804 -23.0803 -23.0785 -23.0785 -11.5024 -11.5019 -11.4984 -11.4977 -10.4805 -10.4801 -10.4627 -10.4600 -10.4579 -10.4553 2.8152 2.8214 6.4424 6.4817 7.4736 7.5147 8.0668 8.0782 8.9437 8.9437 9.1193 9.1759 9.2014 9.2265 9.6761 9.7549 10.4123 10.4184 10.8286 10.8576 10.9004 10.9330 11.2899 11.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5174 PWs) bands (ev): -47.0229 -47.0229 -23.7320 -23.7319 -23.0800 -23.0799 -23.0778 -23.0777 -11.5013 -11.5013 -11.4997 -11.4973 -10.4803 -10.4797 -10.4615 -10.4605 -10.4586 -10.4554 2.3219 2.3240 6.5496 6.5645 7.9583 7.9600 8.0884 8.0904 8.9903 9.0194 9.0788 9.0929 9.1809 9.1942 9.7599 9.7723 10.2117 10.2208 11.1054 11.1216 11.2616 11.2655 11.7018 11.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5174 PWs) bands (ev): -47.0228 -47.0228 -23.7321 -23.7321 -23.0807 -23.0807 -23.0775 -23.0774 -11.5009 -11.5009 -11.4995 -11.4982 -10.4800 -10.4800 -10.4612 -10.4612 -10.4572 -10.4556 2.6002 2.6002 5.8904 5.8904 7.9581 7.9581 8.0573 8.0646 9.0442 9.0442 9.0532 9.0704 9.1114 9.1114 10.3633 10.3633 10.3997 10.3997 11.2018 11.2018 11.2192 11.2342 11.3596 11.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5168 PWs) bands (ev): -47.0228 -47.0228 -23.7322 -23.7321 -23.0804 -23.0804 -23.0778 -23.0778 -11.5014 -11.5014 -11.4997 -11.4975 -10.4804 -10.4800 -10.4616 -10.4608 -10.4576 -10.4557 2.5333 2.5358 6.2677 6.2779 7.8585 7.8742 8.2116 8.2126 8.9788 9.0000 9.0821 9.0900 9.1530 9.1809 10.0978 10.1039 10.1343 10.1398 10.9158 10.9249 11.2187 11.2203 11.4787 11.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5174 PWs) bands (ev): -47.0228 -47.0228 -23.7324 -23.7324 -23.0806 -23.0805 -23.0782 -23.0782 -11.5022 -11.5016 -11.4997 -11.4974 -10.4810 -10.4807 -10.4615 -10.4601 -10.4574 -10.4568 2.6792 2.6820 6.5112 6.5176 8.0831 8.0864 8.6111 8.6113 8.8979 8.8994 9.1254 9.1273 9.1906 9.1973 9.5193 9.5336 9.7327 9.7352 10.3624 10.3733 11.1305 11.1344 11.5840 11.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5161 PWs) bands (ev): -47.0227 -47.0227 -23.7327 -23.7327 -23.0812 -23.0812 -23.0782 -23.0782 -11.5022 -11.5022 -11.4988 -11.4988 -10.4814 -10.4814 -10.4605 -10.4605 -10.4573 -10.4573 2.9492 2.9492 6.4397 6.4397 8.5450 8.5450 8.6536 8.6536 8.9212 8.9212 9.0630 9.0630 9.2095 9.2095 9.2726 9.2726 9.4214 9.4214 10.0954 10.0954 11.0584 11.0584 11.5244 11.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5172 PWs) bands (ev): -47.0227 -47.0227 -23.7328 -23.7328 -23.0812 -23.0812 -23.0785 -23.0785 -11.5026 -11.5017 -11.5000 -11.4976 -10.4813 -10.4813 -10.4622 -10.4594 -10.4576 -10.4564 3.0997 3.1050 6.5604 6.5690 7.7723 7.7806 8.5423 8.5482 8.6861 8.6984 9.1828 9.1919 9.2066 9.2520 9.3786 9.3787 9.8753 9.8816 10.2116 10.2144 10.9549 10.9734 11.2492 11.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0086 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5165 PWs) bands (ev): -47.0227 -47.0227 -23.7327 -23.7326 -23.0807 -23.0807 -23.0786 -23.0786 -11.5023 -11.5023 -11.4990 -11.4975 -10.4808 -10.4806 -10.4629 -10.4600 -10.4571 -10.4560 3.0144 3.0218 6.4449 6.4788 7.3681 7.3971 8.2957 8.3057 8.8179 8.8279 9.1628 9.1749 9.1775 9.2273 9.6680 9.7404 10.2798 10.2832 10.4644 10.4922 10.9409 10.9597 11.1967 11.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5160 PWs) bands (ev): -47.0228 -47.0228 -23.7324 -23.7323 -23.0807 -23.0807 -23.0779 -23.0779 -11.5018 -11.5014 -11.4985 -11.4983 -10.4804 -10.4800 -10.4621 -10.4608 -10.4567 -10.4559 2.8047 2.8091 5.9195 5.9345 7.8128 7.8346 8.0562 8.0647 9.0198 9.0241 9.0914 9.0935 9.1308 9.1413 10.1695 10.1884 10.4550 10.4565 10.9721 10.9791 11.0751 11.0850 11.2205 11.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5162 PWs) bands (ev): -47.0230 -47.0229 -23.7315 -23.7315 -23.0791 -23.0791 -23.0776 -23.0775 -11.5012 -11.5011 -11.4995 -11.4975 -10.4801 -10.4797 -10.4606 -10.4606 -10.4592 -10.4565 1.8988 1.8994 7.0878 7.0914 8.2121 8.2153 8.4242 8.4368 8.9746 8.9975 9.0867 9.1175 9.1768 9.2186 9.5082 9.5206 9.6670 9.6958 11.1128 11.1154 11.3436 11.3479 12.5211 12.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5148 PWs) bands (ev): -47.0230 -47.0230 -23.7313 -23.7313 -23.0787 -23.0787 -23.0774 -23.0774 -11.5011 -11.5002 -11.5002 -11.4975 -10.4798 -10.4794 -10.4605 -10.4604 -10.4600 -10.4565 1.7157 1.7162 7.3981 7.4084 8.0537 8.0634 8.4583 8.4695 8.9977 9.0199 9.0432 9.0806 9.1853 9.2039 9.3788 9.3837 9.7816 9.8022 11.2945 11.3073 11.3731 11.3848 12.9316 12.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8948 0.6517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5172 PWs) bands (ev): -47.0229 -47.0228 -23.7321 -23.7320 -23.0800 -23.0799 -23.0780 -23.0780 -11.5019 -11.5012 -11.4998 -11.4971 -10.4805 -10.4801 -10.4615 -10.4602 -10.4585 -10.4559 2.3795 2.3819 6.6633 6.6759 8.0212 8.1178 8.1808 8.2983 9.0173 9.0538 9.0716 9.0909 9.1963 9.2121 9.5235 9.5463 9.9822 9.9964 10.8046 10.8193 11.2261 11.2322 11.7715 11.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5187 PWs) bands (ev): -47.0228 -47.0228 -23.7325 -23.7325 -23.0806 -23.0805 -23.0785 -23.0784 -11.5024 -11.5017 -11.4993 -11.4972 -10.4806 -10.4803 -10.4627 -10.4601 -10.4573 -10.4558 2.8802 2.8865 6.3384 6.3641 7.5993 7.6420 8.1043 8.1548 8.9345 8.9470 9.1140 9.1456 9.1885 9.2267 9.7958 9.8485 10.1248 10.1322 10.7391 10.7611 10.9759 11.0126 11.2652 11.2747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7484 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5168 PWs) bands (ev): -47.0228 -47.0228 -23.7322 -23.7321 -23.0804 -23.0804 -23.0778 -23.0778 -11.5014 -11.5014 -11.4997 -11.4975 -10.4804 -10.4800 -10.4616 -10.4608 -10.4576 -10.4557 2.5333 2.5358 6.2677 6.2779 7.8585 7.8742 8.2116 8.2126 8.9788 9.0000 9.0821 9.0900 9.1530 9.1809 10.0978 10.1039 10.1343 10.1398 10.9158 10.9249 11.2187 11.2203 11.4787 11.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5174 PWs) bands (ev): -47.0229 -47.0229 -23.7320 -23.7319 -23.0800 -23.0799 -23.0778 -23.0777 -11.5013 -11.5013 -11.4997 -11.4973 -10.4803 -10.4797 -10.4615 -10.4605 -10.4586 -10.4554 2.3219 2.3240 6.5496 6.5645 7.9583 7.9600 8.0884 8.0904 8.9903 9.0194 9.0788 9.0929 9.1809 9.1942 9.7599 9.7723 10.2117 10.2208 11.1054 11.1216 11.2616 11.2655 11.7018 11.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5172 PWs) bands (ev): -47.0229 -47.0228 -23.7321 -23.7320 -23.0800 -23.0799 -23.0780 -23.0780 -11.5019 -11.5012 -11.4998 -11.4971 -10.4805 -10.4801 -10.4615 -10.4602 -10.4585 -10.4559 2.3795 2.3819 6.6633 6.6759 8.0212 8.1178 8.1808 8.2983 9.0173 9.0538 9.0716 9.0909 9.1963 9.2121 9.5235 9.5463 9.9822 9.9964 10.8046 10.8193 11.2261 11.2322 11.7715 11.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5174 PWs) bands (ev): -47.0228 -47.0228 -23.7324 -23.7324 -23.0806 -23.0805 -23.0782 -23.0782 -11.5022 -11.5016 -11.4997 -11.4974 -10.4810 -10.4807 -10.4615 -10.4601 -10.4574 -10.4568 2.6792 2.6820 6.5112 6.5176 8.0831 8.0864 8.6111 8.6113 8.8979 8.8994 9.1254 9.1273 9.1906 9.1973 9.5193 9.5336 9.7327 9.7352 10.3624 10.3733 11.1305 11.1344 11.5840 11.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5183 PWs) bands (ev): -47.0227 -47.0227 -23.7327 -23.7327 -23.0809 -23.0808 -23.0786 -23.0786 -11.5027 -11.5013 -11.5005 -11.4971 -10.4810 -10.4810 -10.4627 -10.4594 -10.4576 -10.4562 3.0193 3.0255 6.5830 6.5950 7.8220 7.9001 8.0309 8.1310 8.8803 8.9163 9.1516 9.1825 9.2294 9.2500 9.3935 9.4485 9.8112 9.8230 10.4643 10.4741 10.9589 10.9951 11.3437 11.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4896 0.2881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5164 PWs) bands (ev): -47.0227 -47.0227 -23.7328 -23.7327 -23.0806 -23.0806 -23.0790 -23.0789 -11.5028 -11.5019 -11.4999 -11.4968 -10.4808 -10.4807 -10.4634 -10.4593 -10.4577 -10.4557 3.1097 3.1186 6.8695 6.9881 7.0627 7.1711 7.9848 8.0133 8.8090 8.8308 9.1630 9.1844 9.2446 9.2949 9.4926 9.5751 9.9264 9.9344 10.6811 10.7126 10.8666 10.9170 11.2352 11.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5187 PWs) bands (ev): -47.0228 -47.0228 -23.7325 -23.7325 -23.0806 -23.0805 -23.0785 -23.0784 -11.5024 -11.5017 -11.4993 -11.4972 -10.4806 -10.4803 -10.4627 -10.4601 -10.4573 -10.4558 2.8802 2.8865 6.3384 6.3641 7.5993 7.6420 8.1043 8.1548 8.9345 8.9470 9.1140 9.1456 9.1885 9.2267 9.7958 9.8485 10.1248 10.1322 10.7391 10.7611 10.9759 11.0126 11.2652 11.2747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7484 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5160 PWs) bands (ev): -47.0228 -47.0228 -23.7324 -23.7323 -23.0807 -23.0807 -23.0779 -23.0779 -11.5018 -11.5014 -11.4985 -11.4983 -10.4804 -10.4800 -10.4621 -10.4608 -10.4567 -10.4559 2.8047 2.8091 5.9195 5.9345 7.8128 7.8346 8.0562 8.0647 9.0198 9.0241 9.0914 9.0935 9.1308 9.1413 10.1695 10.1884 10.4550 10.4565 10.9721 10.9791 11.0751 11.0850 11.2205 11.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5187 PWs) bands (ev): -47.0228 -47.0228 -23.7325 -23.7325 -23.0806 -23.0805 -23.0785 -23.0784 -11.5024 -11.5017 -11.4993 -11.4972 -10.4806 -10.4803 -10.4627 -10.4601 -10.4573 -10.4558 2.8802 2.8865 6.3384 6.3641 7.5993 7.6420 8.1043 8.1548 8.9345 8.9470 9.1140 9.1456 9.1885 9.2267 9.7958 9.8485 10.1248 10.1322 10.7391 10.7611 10.9759 11.0126 11.2652 11.2747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7484 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5183 PWs) bands (ev): -47.0227 -47.0227 -23.7327 -23.7327 -23.0809 -23.0808 -23.0786 -23.0786 -11.5027 -11.5013 -11.5005 -11.4971 -10.4810 -10.4810 -10.4627 -10.4594 -10.4576 -10.4562 3.0193 3.0255 6.5830 6.5950 7.8220 7.9001 8.0309 8.1310 8.8803 8.9163 9.1516 9.1825 9.2294 9.2500 9.3935 9.4485 9.8112 9.8230 10.4643 10.4741 10.9589 10.9951 11.3437 11.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4896 0.2881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5172 PWs) bands (ev): -47.0227 -47.0227 -23.7328 -23.7328 -23.0812 -23.0812 -23.0785 -23.0785 -11.5026 -11.5017 -11.5000 -11.4976 -10.4813 -10.4813 -10.4622 -10.4594 -10.4576 -10.4564 3.0997 3.1050 6.5604 6.5690 7.7723 7.7806 8.5423 8.5482 8.6861 8.6984 9.1828 9.1919 9.2066 9.2520 9.3786 9.3787 9.8753 9.8816 10.2116 10.2144 10.9549 10.9734 11.2492 11.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0086 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5165 PWs) bands (ev): -47.0227 -47.0227 -23.7327 -23.7326 -23.0807 -23.0807 -23.0786 -23.0786 -11.5023 -11.5023 -11.4990 -11.4975 -10.4808 -10.4806 -10.4629 -10.4600 -10.4571 -10.4560 3.0144 3.0218 6.4449 6.4788 7.3681 7.3971 8.2957 8.3057 8.8179 8.8279 9.1628 9.1749 9.1775 9.2273 9.6680 9.7404 10.2798 10.2832 10.4644 10.4922 10.9409 10.9597 11.1967 11.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5187 PWs) bands (ev): -47.0228 -47.0228 -23.7325 -23.7325 -23.0806 -23.0805 -23.0785 -23.0784 -11.5024 -11.5017 -11.4993 -11.4972 -10.4806 -10.4803 -10.4627 -10.4601 -10.4573 -10.4558 2.8802 2.8865 6.3384 6.3641 7.5993 7.6420 8.1043 8.1548 8.9345 8.9470 9.1140 9.1456 9.1885 9.2267 9.7958 9.8485 10.1248 10.1322 10.7391 10.7611 10.9759 11.0126 11.2652 11.2747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7484 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5178 PWs) bands (ev): -47.0228 -47.0228 -23.7325 -23.7324 -23.0804 -23.0804 -23.0785 -23.0785 -11.5024 -11.5019 -11.4984 -11.4977 -10.4805 -10.4801 -10.4627 -10.4600 -10.4579 -10.4553 2.8152 2.8214 6.4424 6.4817 7.4736 7.5147 8.0668 8.0782 8.9437 8.9437 9.1193 9.1759 9.2014 9.2265 9.6761 9.7549 10.4123 10.4184 10.8286 10.8576 10.9004 10.9330 11.2899 11.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5164 PWs) bands (ev): -47.0227 -47.0227 -23.7328 -23.7327 -23.0806 -23.0806 -23.0790 -23.0789 -11.5028 -11.5019 -11.4999 -11.4968 -10.4808 -10.4807 -10.4634 -10.4593 -10.4577 -10.4557 3.1097 3.1186 6.8695 6.9881 7.0627 7.1711 7.9848 8.0133 8.8090 8.8308 9.1630 9.1844 9.2446 9.2949 9.4926 9.5751 9.9264 9.9344 10.6811 10.7126 10.8666 10.9170 11.2352 11.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8107 ev ! total energy = -339.42205222 Ry Harris-Foulkes estimate = -339.42205222 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.33933218 Ry hartree contribution = 79.59806987 Ry xc contribution = -93.02896060 Ry ewald contribution = -210.65155506 Ry smearing contrib. (-TS) = -0.00027425 Ry convergence has been achieved in 13 iterations Writing output data file TiFeSn.save init_run : 4.33s CPU 2.29s WALL ( 1 calls) electrons : 183.63s CPU 95.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 1.82s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 156.39s CPU 81.10s WALL ( 13 calls) sum_band : 24.39s CPU 12.77s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.14s CPU 0.07s WALL ( 14 calls) newd : 2.84s CPU 1.59s WALL ( 14 calls) mix_rho : 0.10s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.24s WALL ( 1188 calls) cegterg : 150.85s CPU 78.27s WALL ( 572 calls) Called by sum_band: sum_band:bec : 3.96s CPU 2.02s WALL ( 572 calls) addusdens : 0.89s CPU 0.51s WALL ( 13 calls) Called by *egterg: h_psi : 105.12s CPU 54.82s WALL ( 2531 calls) s_psi : 3.60s CPU 1.81s WALL ( 2531 calls) g_psi : 0.14s CPU 0.08s WALL ( 1915 calls) cdiaghg : 32.96s CPU 16.86s WALL ( 2487 calls) cegterg:over : 4.14s CPU 2.16s WALL ( 1915 calls) cegterg:upda : 3.51s CPU 1.85s WALL ( 1915 calls) cegterg:last : 1.52s CPU 0.77s WALL ( 640 calls) cdiaghg:chol : 1.78s CPU 0.95s WALL ( 2487 calls) cdiaghg:inve : 0.78s CPU 0.40s WALL ( 2487 calls) cdiaghg:para : 1.81s CPU 0.93s WALL ( 4974 calls) Called by h_psi: h_psi:vloc : 95.24s CPU 49.72s WALL ( 2531 calls) h_psi:vnl : 9.70s CPU 5.00s WALL ( 2531 calls) add_vuspsi : 5.78s CPU 2.96s WALL ( 2531 calls) General routines calbec : 5.04s CPU 2.63s WALL ( 3103 calls) fft : 0.32s CPU 0.20s WALL ( 262 calls) fftw : 107.49s CPU 56.04s WALL ( 320092 calls) Parallel routines fft_scatter : 41.60s CPU 21.71s WALL ( 320354 calls) PWSCF : 3m12.19s CPU 1m42.88s WALL This run was terminated on: 3:49:25 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=